GENERAL INFO

Title: 000263829
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167378
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H25NO3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1056.18555712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7409 1.7664 2.3118 3.3904

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0729 -137.7413 -142.9754 10.5651 -6.8591 0.9459

JOB |

Energies

Energy Value Units
SCF Done: -1056.18557305 Eh
Zero-point correction 0.407037 Eh
Thermal correction to Energy 0.431295 Eh
Thermal correction to Enthalpy 0.432239 Eh
Thermal correction to Gibbs Free Energy 0.348724 Eh
Sum of electronic and zero-point Energies -1055.778536 Eh
Sum of electronic and thermal Energies -1055.754278 Eh
Sum of electronic and thermal Enthalpies -1055.753334 Eh
Sum of electronic and thermal Free Energies -1055.836849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7392 1.7770 -2.3048 3.3904

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5925 -138.6178 -143.2916 -9.5302 -6.7851 -0.9412

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